methyl N-cyano-N'-(2,2-dimethylchromen-6-yl)carbamimidothioate

C14H15N3OS — CID 169364149

IUPACmethyl N-cyano-N'-(2,2-dimethylchromen-6-yl)carbamimidothioate
SMILESCS/C(=N\c1ccc2c(c1)C=CC(C)(C)O2)NC#N
InChIInChI=1S/C14H15N3OS/c1-14(2)7-6-10-8-11(4-5-12(10)18-14)17-13(19-3)16-9-15/h4-8H,1-3H3,(H,16,17)
InChIKeyKHJNKJDWEHIBTL-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.29
Rot. Bonds1

About methyl N-cyano-N'-(2,2-dimethylchromen-6-yl)carbamimidothioate

methyl N-cyano-N'-(2,2-dimethylchromen-6-yl)carbamimidothioate (PubChem CID 169364149) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is methyl N-cyano-N'-(2,2-dimethylchromen-6-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2,2-dimethylchromen-6-yl)carbamimidothioate
PubChem CID169364149
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Namemethyl N-cyano-N'-(2,2-dimethylchromen-6-yl)carbamimidothioate
SMILESCS/C(=N\c1ccc2c(c1)C=CC(C)(C)O2)NC#N
InChIInChI=1S/C14H15N3OS/c1-14(2)7-6-10-8-11(4-5-12(10)18-14)17-13(19-3)16-9-15/h4-8H,1-3H3,(H,16,17)
InChIKeyKHJNKJDWEHIBTL-UHFFFAOYSA-N
XLogP3.29
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(2,2-dimethylchromen-6-yl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2,2-dimethylchromen-6-yl)carbamimidothioate (CID 169364149) is methyl N-cyano-N'-(2,2-dimethylchromen-6-yl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2,2-dimethylchromen-6-yl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2,2-dimethylchromen-6-yl)carbamimidothioate is CS/C(=N\c1ccc2c(c1)C=CC(C)(C)O2)NC#N.
What is the InChIKey of methyl N-cyano-N'-(2,2-dimethylchromen-6-yl)carbamimidothioate?
The InChIKey is KHJNKJDWEHIBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-14(2)7-6-10-8-11(4-5-12(10)18-14)17-13(19-3)16-9-15/h4-8H,1-3H3,(H,16,17).
What are the key properties of methyl N-cyano-N'-(2,2-dimethylchromen-6-yl)carbamimidothioate?
methyl N-cyano-N'-(2,2-dimethylchromen-6-yl)carbamimidothioate has a molecular weight of 273.36 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(2,2-dimethylchromen-6-yl)carbamimidothioate is sourced from PubChem (CID 169364149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).